4-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}quinoline

• ChemBase ID: 722081
• Molecular Formular: C14H9N5
• Molecular Mass: 247.25476
• Monoisotopic Mass: 247.08579531
• SMILES: c1(n2c(nn1)cncc2)c1c2c(ncc1)cccc2
• Canonical SMILES: c1ccc2c(c1)c(ccn2)c1nnc2n1ccnc2
• InChI: InChI=1S/C14H9N5/c1-2-4-12-10(3-1)11(5-6-16-12)14-18-17-13-9-15-7-8-19(13)14/h1-9H
• InChIKey: RGAVPYCUSGFBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}quinoline
• IUPAC Traditional name: 4-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}quinoline
• Synonyms: 4-[1,2,4]triazolo[4,3-a]pyrazin-3-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7613205
• LogD (pH = 7.4): 0.76381826
• Log P: 0.7638502
• Molar Refractivity: 83.0186 cm^3
• Polarizability: 28.439701 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -3.08
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1